From c821748e863f6c5090f4a3ad6e7adc82e290ddfd Mon Sep 17 00:00:00 2001
From: lopa <pardini@physik.hu-berlin.de>
Date: Tue, 22 May 2018 15:16:56 +0200
Subject: [PATCH] added specific parsing for Clathrates
---
.../exciting.nomadmetainfo.json | 56 ++++++++++++++++++-
1 file changed, 55 insertions(+), 1 deletion(-)
diff --git a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
index 98a6459..309e579 100644
--- a/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/exciting.nomadmetainfo.json
@@ -569,7 +569,25 @@
"section_single_configuration_calculation"
],
"units": "J"
- }, {
+ },{
+ "description": "dummy metadata for debuging purposes",
+ "dtypeStr": "i",
+ "name": "x_exciting_dummy",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_method"
+ ]
+ },{
+ "description": "dummy metadata for debuging purposes",
+ "dtypeStr": "C",
+ "name": "x_exciting_dummy2",
+ "repeats": true,
+ "shape": [],
+ "superNames": [
+ "section_run"
+ ]
+ }, {
"description": "labels of atom",
"dtypeStr": "C",
"name": "x_exciting_geometry_atom_labels",
@@ -615,6 +633,34 @@
"x_exciting_section_atoms_group"
]
}, {
+ "description": "Labels of the atoms in the clathrates.",
+ "dtypeStr": "C",
+ "name": "x_exciting_clathrates_atom_labels",
+ "shape": [
+ "number_of_atoms"
+ ],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "Ordered list of the atoms coordinates in the clathrates.",
+ "dtypeStr": "f",
+ "name": "x_exciting_clathrates_atom_coordinates",
+ "shape": [
+ "number_of_atoms",3
+ ],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
+ "description": "It indicates whether the system is a clathrate.",
+ "dtypeStr": "b",
+ "name": "x_exciting_clathrates",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ }, {
"description": "x component of the force acting on the atom",
"dtypeStr": "f",
"name": "x_exciting_geometry_atom_forces_x",
@@ -645,6 +691,14 @@
],
"units": "N"
},{
+ "description": "If the volume optimization is performed.",
+ "dtypeStr": "b",
+ "name": "x_exciting_volume_optimization",
+ "shape": [],
+ "superNames": [
+ "section_method"
+ ]
+ }, {
"description": "x component of atomic position",
"dtypeStr": "f",
"name": "x_exciting_geometry_atom_positions_x",
--
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